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env.yaml
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env.yaml
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name: diffbindfr
channels:
- pyg
- pytorch
- nvidia
- conda-forge
- bioconda
- defaults
dependencies:
- conda-forge::python=3.9.18
- conda-forge::setuptools=59.5.0
- conda-forge::pip
- conda-forge::openmm=7.7
- conda-forge::pdbfixer
- conda-forge::cudatoolkit==11.7.*
- conda-forge::pymol-open-source
- conda-forge::ambertools
- conda-forge::mpi4py
- conda-forge::openbabel
- conda-forge::openmmforcefields
- pytorch::pytorch=1.13.1
- netcdf4
- git
- pip:
- --extra-index-url https://download.pytorch.org/whl/cu117
- --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html
- scikit-learn==1.4.1
- scipy==1.12.0
- torch-cluster==1.6.0+pt113cu117
- torch-scatter==2.1.0+pt113cu117
- torch-sparse==0.6.16+pt113cu117
- torch-spline-conv==1.2.1+pt113cu117
- torchmetrics==0.11.0
- torch-geometric==2.2.0
- pip:
- yapf==0.32.0
- addict==2.4.0
- prettytable==3.6.0
- easydict==1.10
- python-constraint==1.4.0
- pint
- omegaconf
- tqdm
- typing-extensions==4.5.0
- networkx
- opencv-python
- matplotlib
- seaborn
- requests
- numba
- e3nn==0.5.1
- pandas
- prody<=2.4.0
- biopython==1.80
- rdkit==2023.03.2
- MDAnalysis
- meeko==0.5.0
- einops==0.5.0
- py3Dmol==2.0.4
- nglview==3.0.3
- joblib==1.1.0
- pandarallel==1.6.3
- spyrmsd==0.5.2
- deepsmiles
- selfies
- fcd_torch
- tensorboardX
- tensorboard
- torchmetrics
- torchtyping
- typeguard
- triton==2.0.0
- gpustat
- dm-tree
- lmdb==1.4.1
- wandb==0.13.3
- ml_collections
- jupyter-client==8.1.0
- jupyter-core==5.3.0
- ipykernel==6.19.2
- ipython==8.12.0
- filelock==3.9.0
- posebusters
- prefetch_generator
- mdtraj
- docutils==0.17